Gd(III) polyaminocarboxylate chelate: realistic many-body molecular dynamics simulations for molecular imaging applications.

Realistic molecular dynamics simulations of polyaminocarboxylate complexes of gadolinium (III) ion in water are performed, providing coordination numbers and average residence times in quantitative agreement with available experimental data. A theoretical analysis, based on fitting a fluctuating charges model on ab initio data, also indicates that charge transfer between the ion and the ligand is significant.